GENERAL INFO

Title: 000275690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1676.60835372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1020 -10.2548 -1.0846 10.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6746 -147.3630 -149.0279 5.7639 17.0204 3.7517

JOB |

Energies

Energy Value Units
SCF Done: -1676.60836480 Eh
Zero-point correction 0.272741 Eh
Thermal correction to Energy 0.295447 Eh
Thermal correction to Enthalpy 0.296391 Eh
Thermal correction to Gibbs Free Energy 0.216346 Eh
Sum of electronic and zero-point Energies -1676.335624 Eh
Sum of electronic and thermal Energies -1676.312918 Eh
Sum of electronic and thermal Enthalpies -1676.311974 Eh
Sum of electronic and thermal Free Energies -1676.392019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0539 8.6661 2.0501 10.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0408 -134.4938 -149.1617 7.7616 -13.8154 -8.7882

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